ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one

C28H44O5 — CID 142985183

About ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one

ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one (PubChem CID 142985183) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one.

Molecular Properties

• Compound Name: ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one
• PubChem CID: 142985183
• Molecular Formula: C28H44O5
• Molecular Weight: 460.66 g/mol
• Exact Mass: 460.32
• IUPAC Name: ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one
• SMILES: CC.CC(C)=O.CCC(=O)O[C@@H]1C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
• InChI: InChI=1S/C23H32O4.C3H6O.C2H6/c1-5-19(26)27-21-13(2)10-17-16-7-6-14-11-15(24)8-9-22(14,3)20(16)18(25)12-23(17,21)4;1-3(2)4;1-2/h8-9,11,13,16-18,20-21,25H,5-7,10,12H2,1-4H3;1-2H3;1-2H3/t13?,16?,17?,18?,20?,21-,22?,23?;;/m1../s1
• InChIKey: NYWAUZHOCHRECU-ZKVKSSMCSA-N
• XLogP: 5.45
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.66
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one?

The IUPAC name of ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one (CID 142985183) is ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one.

What is the SMILES notation for ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one?

The canonical SMILES for ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one is CC.CC(C)=O.CCC(=O)O[C@@H]1C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C.

What is the InChIKey of ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one?

The InChIKey is NYWAUZHOCHRECU-ZKVKSSMCSA-N. The full InChI is InChI=1S/C23H32O4.C3H6O.C2H6/c1-5-19(26)27-21-13(2)10-17-16-7-6-14-11-15(24)8-9-22(14,3)20(16)18(25)12-23(17,21)4;1-3(2)4;1-2/h8-9,11,13,16-18,20-21,25H,5-7,10,12H2,1-4H3;1-2H3;1-2H3/t13?,16?,17?,18?,20?,21-,22?,23?;;/m1../s1.

What are the key properties of ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one?

ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one has a molecular weight of 460.66 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one is sourced from PubChem (CID 142985183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).